Saved in:
| Main Authors: | Santra, Golokesh, Bursch, Markus, Wittmann, Lukas |
|---|---|
| Format: | Preprint |
| Published: |
2024
|
| Subjects: | |
| Online Access: | https://arxiv.org/abs/2408.13813 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Machine Learning-Based Enhancements of Empirical Energy Functions: Structure, Dynamics and Spectroscopy of Modified Benzenes
by: Chaton, Kham Lek, et al.
Published: (2024)
by: Chaton, Kham Lek, et al.
Published: (2024)
Geometrical Perspective on Spin-Lattice Density-Functional Theory
by: Penz, Markus, et al.
Published: (2024)
by: Penz, Markus, et al.
Published: (2024)
Excitonic description of singlet fission beyond dimer model : a matrix product state approach
by: Santra, Supriyo, et al.
Published: (2025)
by: Santra, Supriyo, et al.
Published: (2025)
Cavity-Modified Zeeman Effect via Spin-Polariton Formation
by: Fischer, Eric W., et al.
Published: (2025)
by: Fischer, Eric W., et al.
Published: (2025)
Towards Large-Scale Condensed Phase Simulations using Machine Learned Energy Functions
by: Boittier, Eric D., et al.
Published: (2025)
by: Boittier, Eric D., et al.
Published: (2025)
Effect of the Gradient of the Spin-Polarization in Density Functional Approximations
by: Maniar, Rohan, et al.
Published: (2025)
by: Maniar, Rohan, et al.
Published: (2025)
Manifestations of the possible thermodynamic origin of water's anomalies in non-classical vapor nucleation at negative pressures
by: Singh, Yuvraj, et al.
Published: (2024)
by: Singh, Yuvraj, et al.
Published: (2024)
Hybrid Atomistic-Parametric Decoherence Model for Molecular Spin Qubits
by: Aruachan, Katy, et al.
Published: (2025)
by: Aruachan, Katy, et al.
Published: (2025)
Effects of quenched disorder on the kinetics and pathways of phase transition in a soft colloidal system
by: Ramesh, Gadha, et al.
Published: (2024)
by: Ramesh, Gadha, et al.
Published: (2024)
Very-Large-Scale GPU-Accelerated Nuclear Gradient of Time-Dependent Density Functional Theory with Tamm-Dancoff Approximation and Range-Separated Hybrid Functionals
by: Kim, Inkoo, et al.
Published: (2024)
by: Kim, Inkoo, et al.
Published: (2024)
Spinor Double-Quantum Excitation in the Solution NMR of Near-Equivalent Spin-1/2 Pairs
by: Heramun, Urvashi D., et al.
Published: (2026)
by: Heramun, Urvashi D., et al.
Published: (2026)
Accelerated Surface Hopping via Scaling the Spin--Orbit Coupling: Opportunities for Machine Learning
by: Martinka, Jakub, et al.
Published: (2026)
by: Martinka, Jakub, et al.
Published: (2026)
Efficient Implementation of the Spin-Free Renormalized Internally-Contracted Multireference Coupled Cluster Theory
by: Szenes, Kalman, et al.
Published: (2025)
by: Szenes, Kalman, et al.
Published: (2025)
Sparse-Stochastic Fragmented Exchange for Large-Scale Hybrid TDDFT Calculations
by: Sereda, Mykola, et al.
Published: (2024)
by: Sereda, Mykola, et al.
Published: (2024)
Complexation of a Thermoresponsive Brush-Type Polyelectrolyte with an Oppositely Charged Surfactant: Effect of Temperature and Surfactant Concentration
by: Ritacco, Hernán A., et al.
Published: (2025)
by: Ritacco, Hernán A., et al.
Published: (2025)
Active spheres induce Marangoni flows that drive collective dynamics
by: Wittmann, Martin, et al.
Published: (2021)
by: Wittmann, Martin, et al.
Published: (2021)
Structure and Dynamics of Deep Eutectic Systems from Cluster-Optimized Energy Functions
by: Töpfer, Kai, et al.
Published: (2025)
by: Töpfer, Kai, et al.
Published: (2025)
Accurate Tunneling Splittings for Ever-Larger Molecules from Transfer-Learned, CCSD(T) Quality Energy Functions
by: Käser, Silvan, et al.
Published: (2024)
by: Käser, Silvan, et al.
Published: (2024)
Spin-conservation propensity rule for three-body recombination of ultracold Rb atoms
by: Haze, Shinsuke, et al.
Published: (2021)
by: Haze, Shinsuke, et al.
Published: (2021)
Tripeptide-Dynamics from Empirical and Machine-Learned Energy Functions
by: Aydin, Sena, et al.
Published: (2025)
by: Aydin, Sena, et al.
Published: (2025)
Conformational Profile of Galactose‐α‐1,3‐Galactose (α‐Gal) and Structural Basis of Its Immunological Response
by: Golokesh Santra, et al.
Published: (2025)
by: Golokesh Santra, et al.
Published: (2025)
Relativistic Linear Response in Quantum-Electrodynamical Density Functional Theory
by: Konecny, Lukas, et al.
Published: (2024)
by: Konecny, Lukas, et al.
Published: (2024)
Universal Scaling and Many-Body Resurrection of Polaritonic Double-Quantum Coherences
by: Sukharev, Maxim
Published: (2026)
by: Sukharev, Maxim
Published: (2026)
Leveraging the Bias-Variance Tradeoff in Quantum Chemistry for Accurate Negative Singlet-Triplet Gap Predictions: A Case for Double-Hybrid DFT
by: Majumdar, Atreyee, et al.
Published: (2025)
by: Majumdar, Atreyee, et al.
Published: (2025)
Understanding the Density Maximum of Water with Machine Learned Potentials
by: Song, Yizhi, et al.
Published: (2026)
by: Song, Yizhi, et al.
Published: (2026)
In situ Learning-Based Spin Engineering of Pulsed Dynamic Nuclear Polarization
by: Jensen, Filip V., et al.
Published: (2026)
by: Jensen, Filip V., et al.
Published: (2026)
Opposite effects of the rotational and translational energy on the rates of ion-molecule reactions near $0\,\text{K}$: the $\text{D}_2^++\text{NH}_3$ and $\text{D}_2^++\text{ND}_3$ reactions
by: Hahn, Raphaël, et al.
Published: (2023)
by: Hahn, Raphaël, et al.
Published: (2023)
Hybrid Quantum Algorithm for Simulating Real-Time Thermal Correlation Functions
by: Eklund, Elliot C., et al.
Published: (2024)
by: Eklund, Elliot C., et al.
Published: (2024)
Intramolecular Singlet Fission Through a Coherently Coupled Excimer-like Intermediate
by: Patra, Sanjoy, et al.
Published: (2025)
by: Patra, Sanjoy, et al.
Published: (2025)
Ultrafast Nuclear Dynamics in Double-Core Ionized Water Molecules
by: Ismail, Iyas, et al.
Published: (2024)
by: Ismail, Iyas, et al.
Published: (2024)
Spin-Adapted TDDFT
by: Zhang, Xiaoyu, et al.
Published: (2026)
by: Zhang, Xiaoyu, et al.
Published: (2026)
Neural Quantum States and Peaked Molecular Wave Functions: Curse or Blessing?
by: Malyshev, Aleksei, et al.
Published: (2024)
by: Malyshev, Aleksei, et al.
Published: (2024)
A General and Transferable Local Hybrid Functional for Electronic Structure Theory and Many-Fermion Approaches
by: Holzer, Christof, et al.
Published: (2024)
by: Holzer, Christof, et al.
Published: (2024)
Linear-Response Quantum-Electrodynamical Density Functional Theory Based on Two-Component X2C Hamiltonians
by: Konecny, Lukas, et al.
Published: (2025)
by: Konecny, Lukas, et al.
Published: (2025)
Dissociative Single and Double Ionization of Pyridine
by: Mondal, Sitanath, et al.
Published: (2026)
by: Mondal, Sitanath, et al.
Published: (2026)
Rovibrational Spectroscopy of Diatomic Molecules in a Modified Morse Potential using Nikiforov-Uvarov Functional Analysis
by: Sharma, Raghav, et al.
Published: (2024)
by: Sharma, Raghav, et al.
Published: (2024)
Correlation Functions From Tensor Network Influence Functionals: The Case of the Spin-Boson Model
by: Nguyen, Haimi, et al.
Published: (2024)
by: Nguyen, Haimi, et al.
Published: (2024)
Spin manipulation and nuclear polarization enhancement in particle beams with static magnetic fields
by: Kannis, Chrysovalantis S., et al.
Published: (2025)
by: Kannis, Chrysovalantis S., et al.
Published: (2025)
Spin Symmetry in Thermally-Assisted-Occupation Density Functional Theory
by: Wang, Yu-Yang, et al.
Published: (2024)
by: Wang, Yu-Yang, et al.
Published: (2024)
Charge Transfer with a Spin. II: A Framework for Diabatization which Localizes Charge and Spin
by: Kumar, Alok, et al.
Published: (2026)
by: Kumar, Alok, et al.
Published: (2026)
Similar Items
-
Machine Learning-Based Enhancements of Empirical Energy Functions: Structure, Dynamics and Spectroscopy of Modified Benzenes
by: Chaton, Kham Lek, et al.
Published: (2024) -
Geometrical Perspective on Spin-Lattice Density-Functional Theory
by: Penz, Markus, et al.
Published: (2024) -
Excitonic description of singlet fission beyond dimer model : a matrix product state approach
by: Santra, Supriyo, et al.
Published: (2025) -
Cavity-Modified Zeeman Effect via Spin-Polariton Formation
by: Fischer, Eric W., et al.
Published: (2025) -
Towards Large-Scale Condensed Phase Simulations using Machine Learned Energy Functions
by: Boittier, Eric D., et al.
Published: (2025)